Coles, PA;
Yurchenko, SN;
Kovacich, RP;
Hobby, J;
Tennyson, J;
(2019)
A variationally computed room temperature line list for AsH3.
Physical Chemistry Chemical Physics
10.1039/c8cp07110a.
(In press).
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Abstract
Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from ab initio electronic structure calculations is refined to experimental data, and the resulting energy levels display sub-wavenumber accuracy for all reliably known J = 0 term values under 6500 cm-1. After a small empirical adjustment of the band centres, our calculated (J = 1-6) rovibrational states reproduce 578 experimentally derived energies with a root-mean-square error of 0.122 cm-1. Absolute line intensities are computed using the refined PES and a new dipole moment surface (DMS) for transitions between states with energies up to 10 500 cm-1 and rotational quantum number J = 30. The computed DMS reproduces experimental line intensities to within 10% uncertainty for the ν1 and ν3 bands. Furthermore, our calculated absorption cross-sections display good agreement with the main absorption features recorded in the Pacific Northwest National Laboratory (PNNL) for the complete range of 600-6500 cm-1.
Type: | Article |
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Title: | A variationally computed room temperature line list for AsH3 |
Location: | England |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1039/c8cp07110a |
Publisher version: | http://doi.org/10.1039/c8cp07110a |
Language: | English |
Additional information: | Copyright: This journal is © the Owner Societies 2019. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10067096 |
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